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Theoretical Methods and Heterogeneous Reactions

The work in my group covers a broad spectrum from method development to the calculation of molecular properties up to modeling heterogeneous recactions, for example in electrocatalysis. In the work on algorithms, the group is embedded in the ORCA development effords while in method development we focus on novel schemes for solving the FCI problem or grand canonical appraoches for applying DFT in electrochemistry. Applications cover intermolecular interactions, NMR spectroscopy, the description of nanoparticles on surfaces up to properties and processes in materials science and electrochemistry.

Alexander A. Auer

Prof. Dr. Alexander A. Auer

since 2018
Group Leader at the Max-Planck-Institut für Kohlenforschung
2011-2017
Group Leader at the Max-Planck Institute for Chemical Energy Conversion
2010
Honorary Professor, TU Chemnitz
2009-2011
Group Leader at the MPI für Eisenforschung, Düsseldorf, Germany
2004-2009
Junior Professor at the TU Chemnitz, Germany
2003
Post doc at the University of Waterloo, Canada
2002
Post doc at the University of Princeton, USA
2002
PhD at the University of Mainz, Germany
1999
Visiting Student PhD, University Oslo, Norway
1993-1998
Chemistry Studies at the University Köln, Gemany (Diploma: 1998)
since 2015
Representative of the GDCh Ruhr

 

  • Böhm, K. H., Auer, A. A., Espig, M., 2016Tensor representation techniques for full configuration interaction: A Fock space approach using the canonical product format, J. Chem. Phys., 144, 12. DOI: 10.1063/1.4953665.
  • Auer, A. A., Cap, S., Antonietti, M., Cherevko, S., Deng, X., Papakonstantinou, G., Sundmacher, K., Brüller, S., Antonyshyn, I., Dimitratos, N., Davis, R. J., Böhm, K.-H., Fechler, N., Freakley, S., Grin, Y., Gunnoe, B. T., Haj-Hariri, H., Hutchings, G., Liang, H., Mayrhofer, K. J. J., Müllen, K., Neese, F., Ranjan, Ch., Sankar, M., Schlögl, R., Schüth, F.,  Spanos, I., Stratmann, M., Tüysüz, H., Vidakovic-Koch, T., Yi, Y., G., 2016MAXNET Energy - Focusing Research in Chemical Energy Conversion on the Electrocatalytic Oxygen Evolution, Green, 5, 1-6, 7-21 DOI:10.1515/green-2015-0021. 
  • Kitschke, P., Walter, M., Rüffer, T., Seifert, A., Speck, F., Seyller, T., Spange, S., Lang, H., Auer, A. A., Kovalenko, M. V., Mehring,  M., 2016Porous Ge@C materials via twin polymerization of germanium(II) salicyl alcoholates for Li-ion batteries, Journal of Materials Chemistry A, 4, 7, 2705-2719 DOI: 10.1039/c5ta09891b.
  • Schneider, W. B., Auer, A. A., 2015: Nanoparticles in Electrocatalysis and Theory, Bunsenmagazin, 17, 16-23.
  • Kitschke, P., Mertens, L., Rüffer, T., Lang, H., Auer, A. A., Mehring, M., 2015: From a Germylene to an "Inorganic Adamantane": {Ge-4(-O)(2)(-OH)(4)}{W(CO)(5)}(4) center dot 4THF, Eur. J. Inorg. Chem., 4996-5002. DOI: 10.1002/ejic.201500761.
  • Kempe, P., Löschner, T., Auer, A. A., Seifert, A., Cox, G., Spange, S., 2014: Thermally Induced Twin Polymerization of 4H-1,3,2-Benzodioxasilines, Chem. Eur. J., 20, 8040-8053. DOI: 10.1002/chem.201400038.
  • Kitschke, P; Auer, A. A.; Loschner, T ; Seifert, A; Spange, S; Ruffer, T; Lang, H; Mehring, M, 2014Microporous Carbon and Mesoporous Silica by Use of Twin Polymerization: An Integrated Experimental and Theoretical Approach to Precursor Reactivity, ChemPlusChem, 79, 7, 1009-1023.
  • Schneider, W. B., Auer, A. A., 2014: Constant chemical potential approach for quantum chemical calculations in electrocatalysis, Beilstein J. Nanotechnol., 5, 668-676. DOI: 10.3762/bjnano.5.79.
  • Kempe, P; Loschner, T; Auer, A. A.; Seifert, A; Cox, G; Spange, S, 2014Thermally Induced Twin Polymerization of 4H-1,3,2-Benzodioxasilines, Chemistry  Eur. Journal, 20, 26, 8040-8053.
  • Schneider, WB; Auer, A. A., 2014Constant chemical potential approach for quantum chemical calculations in electrocatalysis, Beilstein Journal of Nanotechnology, 5, 668-676.
  • Boehm, KH; Banert, K; Auer, A. A., 2014Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings, Molecules, 19,4, 5301-5312.
  • Kitschke, P ; Auer, A. A. ; Seifert, A ; Ruffer, T ; Lang, H ; Mehring, M 2014Synthesis, characterization and Twin Polymerization of a novel dioxagermine, Inorg. Chimica Acta, 409, 472-478.
  • Benedikt, U.; Boehm, K. H.; Auer, A.A., 2013Tensor decomposition in post-Hartree-Fock methods. II. CCD implementation. Journal of Chemical Physics Volume: 139 Issue: 22 Article Number: 224101 DOI: 10.1063/1.4833565.
  • Schneider, W.B., Benedikt, U. and Auer, A.A., 2013Interaction of Platinum Nanoparticles with Graphitic Carbon Structures: A Computational Study, Chemphyschem, 14, 2984.
  • Katsounaros, I., Schneider, W.B., Meier, J.C., Benedikt, U., Biedermann, P.U., Cuesta, A., Auer, A.A. and Mayrhofer, K.J.J., 2013The impact of spectator species on the interaction of H2O2 with platinum - implications for the oxygen reduction reaction pathways, Physical Chemistry Chemical Physics, 15, 8058.
  • Benedikt, U., Schneider, W.B. and Auer, A.A., 2013Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential, Physical Chemistry Chemical Physics, 15, 2712.
  • Kettner, M., Schneider, W.B. and Auer, A.A., 2012Computational Study of Pt/Co Core-Shell Nanoparticles: Segregation, Adsorbates and Catalyst Activity, Journal of Physical Chemistry C, 116, 15432.
  • Auer, A.A., Richter, A., Berezkin, A.V., Guseva, D.V. and Spange, S., 2012Theoretical Study of Twin Polymerization - From Chemical Reactivity to Structure Formation, Macromolecular Theory and Simulations, 21, 615.

Researcher ID

Research Topics

Quantum Chemistry in Materials Sciences
Quantum Chemistry in Materials Sciences

Quantum Chemistry in Materials Sciences

The twin polymerization is technique for synthesizing hybrid organic/inorganic polymers with domain sizes in the nm range. These are obtained from a single source monomer in a single step procedure either in the melt or in solution. While a broad variety of monomers and products have been investigated in this context, the mechanistic details and the most important influences on the nanostructure formation of the hybrid polymer are still not fully understood. A detailed analysis of possible reaction paths exhibits that the unique morphology of the resulting polymer is the result of a very fast formation of the organic phase that impedes separation of the inorganic phase. In our work, we devised a scale bridging approach to simulate the twin polymerization of 2,2'- spirobi (4H - 1,3,2 - benzodioxasiline). This approach is based on detailed quantum chemical calculations at the DFT level of theory to identify the most important reaction steps and estimate reaction rates. This work is carried out in close collaboration with experimentalists and theoreticians from the TU Chemnitz in the Framework of the Forschergruppe "organic - inorganic nanocomposites by twin polymerization" (FOR 1497).

 

Calculations of parameters of the NMR spectroscopy
Calculations of parameters of the NMR spectroscopy

Calculations of parameters of the NMR spectroscopy

The accurate prediction of chemical shifts using computational methods is a powerful tool that can be applied to supplement experiments in several areas of chemistry. While, for example, the typical error of SCF 13C chemical shift calculations are about 5-10 ppm, correlated methods can be applied to reduce the error significantly. This way it is possible to predict 13Cchemical shift with an accuracy of about 1 ppm deviation from the gas phase experiment. This has been demonstrated in previous benchmark studies, where calculations of 13C chemical shifts for a set of 15 small organic compounds have been carried out. To reach this precision the molecular geometry hat to be optimized at the CCSD(T) or MP2 level using sufficiently large basis set like the Dunning cc-pVTZ or cc-pVQZ basis set. The chemical shifts have to be calculated at CCSD(T) level using large basis sets augmented in the core region like qtz(2p,3d). Further benchmark studies that have been carried out focus on chemical shifts of oxygen, nitrogen and phosphorus, the inclusion of temperature effects and the comparison to DFT methods. Current work is focused on the implementation of novel algorithms in the ORCA program package, corrections for zero-point vibrations and applications in synthesis and materials science.

 

Tensor decomposition approaches for the solution of the Schrödinger Equation
Tensor decomposition approaches for the solution of the Schrödinger Equation

Tensor decomposition approaches for the solution of the Schrödinger Equation

Tensor decomposition techniques are omnipresent in quantum chemistry - this starts from the RI approximation or Cholesky decomposition to approaches like Laplace-transform MP2 up to DMRG. In the framework of this project, the potential of tensor decomposition methods for devising new approximations for electronic structure methods are explored in cooperation with
scientists from applied mathematics. While we have been able to show that the application of tensor decomposition techniques should be beneficial for methods like CCSDT or FCI, several technical and conceptual challenges have yet to be overcome.
 

Intermolecular interactions in heavy main group element compounds
Intermolecular interactions in heavy main group element compounds

Intermolecular interactions in heavy main group element compounds

Within the framework of the SPP 1807 "Control of London dispersion interactions in molecular chemistry" our group works on heavy main group elements as dispersion energy donors in inter - and intramolecular interactions. The joined project with Prof. M. Mehring's group at the TU Chemnitz focuses on the rich phenomenology of heavy main group atom interactions in coordination and supramolecular chemistry. While the coordination group in Chemnitz synthesizes and characterizes new structural motifs of, for example, Bismuth, Arsenic and Atimony compounds, our group carries out computations for the detailed analysis of the balance of donor - acceptor interactions and dispersion forces in these compounds.

Modelling catalysts and reactions in electrochemistry
Modelling catalysts and reactions in electrochemistry

Modelling catalysts and reactions in electrochemistry

To gain electric energy from the reaction of Oxygen with Hydrogen, proton exchange membranes fuel cells (PEMFC) are the most common technology. The most important part of these devices is the catalyst. In practice, Pt nanoparticles on a carbon support are used to catalyze the the Oxygen Reduction Reaction (ORR). Yet these devices are not without shortcomings. This project focuses on several aspects of the catalyst system in order to support experimental work on more efficient and / or more durable catalysts. (Supported by the BMWi in the framework of the PtTMHGS project).
The reverse process, the generation of Hydrogen and Oxygen from water (Oxygen Evolution Reaction - OER), is of equal importance. Yet, the investigation of its mechanistic details is one of the most challenging tasks due to the limitations that come with the high potentials present in the OER. Here, computational studies can help to assign results of spectroscopic studies or to assess the importance of different processes. (Supported by the BMBF in the framework of the JointLabGEP project)
 

The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.
The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.

The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.

The MAXNET Energy Consortium: Max Planck Society Focus on the Electrocatalytic Energy Conversion.

Our group participates in the MAXNET Energy research initiative and Alexander Auer is the research coordinator of the compound project. For details see the MAXNET Energy homepage.

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  • Prof. Dr. Alexander A. Auer

    Prof. Dr. Auer, Alexander A.

    +49 (0)208 306 - 2183

    alexander.auer((atsign))kofo.mpg.de

     

  • Dr. Małgorzata Ewa Krasowska

    Dr. Krasowska, Małgorzata Ewa

    +49 (0)208 306 - 2168

    malgorzata.krasowska((atsign))kofo.mpg.de

     

  • Dr. Corentin Poidevin

    Dr. Poidevin, Corentin

    +49 (0)208 306 - 2154

    corentin.poidevin((atsign))kofo.mpg.de

     

  • Dr. Johann Valentin Pototschnig

    Dr. Pototschnig, Johann Valentin

    +49 (0)208 306 - 2162

    pototschnig((atsign))kofo.mpg.de

     

  •  Georgi Lazarov Stoychev

    Stoychev, Georgi Lazarov

    +49 (0)208 306 - 2157

    georgi.stoychev((atsign))kofo.mpg.de

     

  • Dr. Jonathon Eric Vandezande

    Dr. Vandezande, Jonathon Eric

    +49 (0)208 306 - 2157

    jvandez((atsign))kofo.mpg.de